Quantum-Machine-Assisted Drug Discovery: Survey and Perspective

Preprints.org

Abstract

Drug discovery and development is a highly complex and costly endeavor, typically requiring over a decade and substantial financial investment to bring a new drug to market. Traditional computer-aided drug design (CADD) has made significant progress in accelerating this process, but the development of quantum computing offers potential due to its unique capabilities. This paper discusses the integration of quantum computing into drug discovery and development, focusing on how quantum technologies might accelerate and enhance various stages of the drug development cycle. Specifically, we explore the application of quantum computing in addressing challenges related to drug discovery, such as molecular simulation and the prediction of drug-target interactions, as well as the optimization of clinical trial outcomes. By leveraging the inherent capabilities of quantum computing, we might be able to reduce the time and cost associated with bringing new drugs to market, ultimately benefiting public health.

Authors 8

1. Yidong Zhou

   Rensselaer Polytechnic Institute

   Affiliation as printed

   Rensselaer Polytechnic Institute, Troy, NY, USA

2. Gopal Karemore

   Novo Nordisk (Denmark)

   Affiliation as printed

   Novo Nordisk A/S, Måløv, Denmark

3. Weikang Li Aachen Instituut-Lorentz

   Leiden University

   Affiliation as printed

   Instituut-Lorentz, Universiteit Leiden, The Netherlands

4. Zhiding Liang corresponding

   Rensselaer Polytechnic Institute

   Affiliation as printed

   Rensselaer Polytechnic Institute, Troy, NY, USA

5. Marinka Žitnik

   Harvard University

   Affiliation as printed

   Harvard University, Cambridge, MA, USA

6. Frederic T. Chong

   University of Chicago

   Affiliation as printed

   University of Chicago, Chicago, IL, USA

7. Junyu Liu corresponding

   University of Pittsburgh

   Affiliation as printed

   University of Pittsburgh, Pittsburgh, PA, USA

8. Tianfan Fu corresponding

   Rensselaer Polytechnic Institute

   Affiliation as printed

   Rensselaer Polytechnic Institute, Troy, NY, USA